Chemical Properties of 6-(benzo[d][1,3]dioxol-5-yl)hex-3-en-2-one (CAS 75787-97-2)

InChI

InChI=1S/C13H14O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h2,4,6-8H,3,5,9H2,1H3/b4-2+

InChI Key

WBTCWBZQKZZDOV-DUXPYHPUSA-N

Formula

C13H14O3

SMILES

CC(=O)C=CCCc1ccc2c(c1)OCO2

Molecular Weight¹

218.25

CAS

75787-97-2

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-0.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-264.28	kJ/mol	Joback Calculated Property
ΔfusH°	37.51	kJ/mol	Joback Calculated Property
ΔvapH°	64.08	kJ/mol	Joback Calculated Property
log10WS	-3.29		Crippen Calculated Property
logPoct/wat	2.493		Crippen Calculated Property
McVol	168.420	ml/mol	McGowan Calculated Property
Pc	2755.56	kPa	Joback Calculated Property
Inp	[1860.00; 1860.00]
Inp	1860.00		NIST
Inp	1860.00		NIST
Tboil	656.82	K	Joback Calculated Property
Tc	882.74	K	Joback Calculated Property
Tfus	407.90	K	Joback Calculated Property
Vc	0.641	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[438.84; 508.44]	J/mol×K	[656.82; 882.74]
Cp,gas	438.84	J/mol×K	656.82	Joback Calculated Property
Cp,gas	452.53	J/mol×K	694.47	Joback Calculated Property
Cp,gas	465.27	J/mol×K	732.13	Joback Calculated Property
Cp,gas	477.15	J/mol×K	769.78	Joback Calculated Property
Cp,gas	488.24	J/mol×K	807.43	Joback Calculated Property
Cp,gas	498.64	J/mol×K	845.09	Joback Calculated Property
Cp,gas	508.44	J/mol×K	882.74	Joback Calculated Property
η	[0.0003392; 0.0019334]	Pa×s	[407.90; 656.82]
η	0.0019334	Pa×s	407.90	Joback Calculated Property
η	0.0012653	Pa×s	449.39	Joback Calculated Property
η	0.0008895	Pa×s	490.87	Joback Calculated Property
η	0.0006607	Pa×s	532.36	Joback Calculated Property
η	0.0005123	Pa×s	573.85	Joback Calculated Property
η	0.0004111	Pa×s	615.33	Joback Calculated Property
η	0.0003392	Pa×s	656.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-(benzo[d][1,3]dioxol-5-yl)hex-3-en-2-one.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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